2-chloro-3-dodecyl-5-methyloxane

C18H35ClO — CID 23124364

IUPAC2-chloro-3-dodecyl-5-methyloxane
SMILESCCCCCCCCCCCCC1CC(C)COC1Cl
InChIInChI=1S/C18H35ClO/c1-3-4-5-6-7-8-9-10-11-12-13-17-14-16(2)15-20-18(17)19/h16-18H,3-15H2,1-2H3
InChIKeySBSMHADHDQGJDA-UHFFFAOYSA-N
MW302.93 g/mol
LogP6.53
Rot. Bonds11

About 2-chloro-3-dodecyl-5-methyloxane

2-chloro-3-dodecyl-5-methyloxane (PubChem CID 23124364) has the molecular formula C18H35ClO and a molecular weight of 302.93 g/mol. Its IUPAC name is 2-chloro-3-dodecyl-5-methyloxane.

Molecular Properties

Compound Name2-chloro-3-dodecyl-5-methyloxane
PubChem CID23124364
Molecular FormulaC18H35ClO
Molecular Weight302.93 g/mol
Exact Mass302.24
IUPAC Name2-chloro-3-dodecyl-5-methyloxane
SMILESCCCCCCCCCCCCC1CC(C)COC1Cl
InChIInChI=1S/C18H35ClO/c1-3-4-5-6-7-8-9-10-11-12-13-17-14-16(2)15-20-18(17)19/h16-18H,3-15H2,1-2H3
InChIKeySBSMHADHDQGJDA-UHFFFAOYSA-N
XLogP6.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.93
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-chloro-3-dodecyl-5-methyloxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-dodecyl-5-methyloxane?
The IUPAC name of 2-chloro-3-dodecyl-5-methyloxane (CID 23124364) is 2-chloro-3-dodecyl-5-methyloxane.
What is the SMILES notation for 2-chloro-3-dodecyl-5-methyloxane?
The canonical SMILES for 2-chloro-3-dodecyl-5-methyloxane is CCCCCCCCCCCCC1CC(C)COC1Cl.
What is the InChIKey of 2-chloro-3-dodecyl-5-methyloxane?
The InChIKey is SBSMHADHDQGJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35ClO/c1-3-4-5-6-7-8-9-10-11-12-13-17-14-16(2)15-20-18(17)19/h16-18H,3-15H2,1-2H3.
What are the key properties of 2-chloro-3-dodecyl-5-methyloxane?
2-chloro-3-dodecyl-5-methyloxane has a molecular weight of 302.93 g/mol, XLogP of 6.53, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-dodecyl-5-methyloxane is sourced from PubChem (CID 23124364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).